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CHEBI:72442 - sapintoxin D

ChEBI IDCHEBI:72442
ChEBI Namesapintoxin D
Stars
DefinitionA phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively.
Last Modified7 February 2018
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC30H37NO8
Net Charge0
Average Mass539.625
Monoisotopic Mass539.25192
SMILES[H][C@@]12C=C(C)C(=O)[C@@]1(O)CC(CO)=C[C@]1([H])[C@]2(O)[C@H](C)[C@@H](OC(=O)c2ccccc2NC)[C@@]2(OC(C)=O)C(C)(C)[C@@]12[H]
InChIInChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1
InChIKeyUPAIGGMQTARRMN-CSSCWBSHSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
fluorescent probe  A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy.
ChEBI Ontology
Outgoing Relation(s)
sapintoxin D (CHEBI:72442) has role fluorescent probe (CHEBI:39442)
sapintoxin D (CHEBI:72442) has role metabolite (CHEBI:25212)
sapintoxin D (CHEBI:72442) is a phorbol ester (CHEBI:37532)
sapintoxin D (CHEBI:72442) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate
Synonym  Source
phorbol 12-(2-methylamino)benzoate 13-acetateChEBI
Registry NumbersSources
Reaxys:6553923Reaxys
CAS:80998-07-8ChemIDplus
Citations